carboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol

C10H16O7 — CID 175355111

IUPACcarboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol
SMILESCCC(O)(C#CCO)CC.O=C(O)OC(=O)O
InChIInChI=1S/C8H14O2.C2H2O5/c1-3-8(10,4-2)6-5-7-9;3-1(4)7-2(5)6/h9-10H,3-4,7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLGAHTRTYNPQVLC-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.89
Rot. Bonds2

About carboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol

carboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol (PubChem CID 175355111) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is carboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol.

Molecular Properties

Compound Namecarboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol
PubChem CID175355111
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Namecarboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol
SMILESCCC(O)(C#CCO)CC.O=C(O)OC(=O)O
InChIInChI=1S/C8H14O2.C2H2O5/c1-3-8(10,4-2)6-5-7-9;3-1(4)7-2(5)6/h9-10H,3-4,7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLGAHTRTYNPQVLC-UHFFFAOYSA-N
XLogP0.89
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

carboxy hydrogen carbonate;ethanol
CID 175149724
(4R)-4-methylhex-2-yne-1,4-diol
CID 98399513
methyl 4-ethyl-4-hydroxyhex-2-ynoate
CID 131861098
4,5-dimethylhept-2-yne-1,4,5-triol
CID 130125908
1-chloro-3-ethylpent-1-yn-3-ol
CID 24092
4-cyano-4-hydroxyhexanoic acid
CID 175365239
carboxy hydrogen carbonate;hydrochloride
CID 141485807
4-methylhept-2-yne-1,4-diol
CID 14416471
carboxy 2,3-dihydroxy-2-methylpropanoate
CID 168863408
but-2-yne-1,4-diol;bis(2-methylprop-2-enoic acid)
CID 88795162
2-methylpent-3-yne-1,2,5-triol
CID 71361893
acetic acid;but-2-yne-1,4-diol;formic acid
CID 87346473

Frequently Asked Questions

What is the IUPAC name of carboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol?
The IUPAC name of carboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol (CID 175355111) is carboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol.
What is the SMILES notation for carboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol?
The canonical SMILES for carboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol is CCC(O)(C#CCO)CC.O=C(O)OC(=O)O.
What is the InChIKey of carboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol?
The InChIKey is LGAHTRTYNPQVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C2H2O5/c1-3-8(10,4-2)6-5-7-9;3-1(4)7-2(5)6/h9-10H,3-4,7H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of carboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol?
carboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol has a molecular weight of 248.23 g/mol, XLogP of 0.89, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy hydrogen carbonate;4-ethylhex-2-yne-1,4-diol is sourced from PubChem (CID 175355111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).